1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol

C23H23F6NO — CID 90668857

IUPAC1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol
SMILESCCN(CC)CCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C23H23F6NO/c1-3-30(4-2)10-9-21(31)20-11-14-5-6-15(22(24,25)26)12-18(14)19-13-16(23(27,28)29)7-8-17(19)20/h5-8,11-13,21,31H,3-4,9-10H2,1-2H3
InChIKeyBBBXCFBUKUALHX-UHFFFAOYSA-N
MW443.43 g/mol
LogP6.80
Rot. Bonds6

About 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol

1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol (PubChem CID 90668857) has the molecular formula C23H23F6NO and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol.

Molecular Properties

Compound Name1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol
PubChem CID90668857
Molecular FormulaC23H23F6NO
Molecular Weight443.43 g/mol
Exact Mass443.17
IUPAC Name1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol
SMILESCCN(CC)CCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12
InChIInChI=1S/C23H23F6NO/c1-3-30(4-2)10-9-21(31)20-11-14-5-6-15(22(24,25)26)12-18(14)19-13-16(23(27,28)29)7-8-17(19)20/h5-8,11-13,21,31H,3-4,9-10H2,1-2H3
InChIKeyBBBXCFBUKUALHX-UHFFFAOYSA-N
XLogP6.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol?
The IUPAC name of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol (CID 90668857) is 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol.
What is the SMILES notation for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol?
The canonical SMILES for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol is CCN(CC)CCC(O)c1cc2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc12.
What is the InChIKey of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol?
The InChIKey is BBBXCFBUKUALHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6NO/c1-3-30(4-2)10-9-21(31)20-11-14-5-6-15(22(24,25)26)12-18(14)19-13-16(23(27,28)29)7-8-17(19)20/h5-8,11-13,21,31H,3-4,9-10H2,1-2H3.
What are the key properties of 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol?
1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol has a molecular weight of 443.43 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6-bis(trifluoromethyl)phenanthren-9-yl]-3-(diethylamino)propan-1-ol is sourced from PubChem (CID 90668857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).